Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4634735

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccncc1Nc1ccccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4634735
Phase Preclinical
Structure Type MOL
InChI Key GWLKEFRJDYVPIJ-GBGCRQIESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
4.51
ALogP
7
HBA
1
HBD
50.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24N4OS2
MW 472.64
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.20

Activity Summary

IC50 3 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CWR22R
CHEMBL612657
 IC50 6.33 6.33 470.0 1
MCF7
CHEMBL387
 IC50 6.0 6.0 990.0 1
PC-3
CHEMBL390
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CWR22R IC50 = 470.0 nM 6.33 Antiproliferative activity against human 22Rv1 cells assessed as cell growth inh... 31952963
MCF7 IC50 = 990.0 nM 6.0 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 31952963
PC-3 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human PC3 cells assessed as cell growth inhib... 31952963

Literature References

PubMed DOI Target Context # Activities
31952963 10.1016/j.bmcl.2020.126954 MCF7 1
31952963 10.1016/j.bmcl.2020.126954 CWR22R 1
31952963 10.1016/j.bmcl.2020.126954 PC-3 1

Data from ChEMBL 36 via Core Engine